6-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 522514
• 分子式: C27H35ClN2O2
• 平均质量: 455.032
• 单一同位素质量: 454.23870605
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(C(=O)C1(c3ccc(cc3)Cl)CCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1(CCC1)c1ccc(cc1)Cl)NCCC1=CCCCC1
• InChI: InChI=1S/C27H35ClN2O2/c28-22-9-7-21(8-10-22)27(12-4-13-27)25(32)30-17-14-26(15-18-30)19-23(26)24(31)29-16-11-20-5-2-1-3-6-20/h5,7-10,23H,1-4,6,11-19H2,(H,29,31)
• InChIKey: BZQVTOUIZAHWHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-N-[2-(1-cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.719
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.623794
• LogD (pH = 7.4): 4.6237946
• Log P: 4.6237946
• 摩尔折射率: 129.2556 cm^3
• 极化性: 50.11957 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.97
• LOG S: -6.79
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6